Vibrational spectra and electronic structure of 3-((1H-pyrrol-1-yl) methyl) naphthalen-2-ol – A computational insight on antioxidant active Mannich base

Boobalan, Maria Susai; Tamilvendan, D.; Amaladasan, M.; Ramalingam, S.; Prabhu, G. Venkatesa; Bououdina, M.

doi:10.1016/j.molstruc.2014.10.003

Cited by 6 publications

(2 citation statements)

References 31 publications

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“…e presence of rotatable single bond, bond angle, and dihedral bond could result in producing various conformers with different structural orientation with corresponding energy. In the present L1 system, a rigorous 3D conformational search has been executed under AM1 semiempirical level theory [15,16]. In a 3D scan, one dimension represents energy coordinate and the other two orientations represent two dihedral scan coordinates.…”

Section: Conformational Analysismentioning

confidence: 99%

Biosensitivity and Theoretical Electronic Structure Investigations on 3-(2-Hydroxyphenyl)-2-iminothiazolidin-4-one and Its Zn2+ and Cd2+ Metal Complexes

Gemechu

Susai

Taddesse

et al. 2021

Journal of Chemistry

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A two-step cyclocondensation reaction has been carried out using 2-aminophenol with 2-chloroacetyl chloride to produce o-hydroxyphenyl chloroacetamide followed by treatment with KSCN in CH3COCH3 to produce the heterocyclic ligand 3-(2-hydroxyphenyl)-2-iminothiazolidin-4-one. The Zn2+ and Cd2+ complexes with a metal : ligands ratio of 1 : 4 were synthesized in ethanol using respective metal precursors with the title ligand. Antimicrobial activities of the ligand and its complexes were checked against some bacterial and fungal strains. The result evidenced better bioactive performance of the metal complex (though lower than the standard drug) than the free ligand against Escherichia coli, Staphylococcus aureus, and Salmonella typhi bacteria, as well as Fusarium oxysporum and Aspergillus niger fungal strains. Theoretical investigations on ligand and metal complexes help to infer the electronic structure behavior of them. Molecular geometry and bond order analysis provides detailed information on the nature of chemical structure and bonding. Molecular Electrostatic Potential (MEP) and atomic charge analysis claims evidence on charge distribution and electrophilic, nucleophilic reactive sites. Natural bond orbital analysis provides second-order perturbed stabilization interactions, orbital population, and their energies. Other theoretical properties such as hardness, softness, electron affinities, and ionization potential were derived and discussed in detail.

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Section: Conformational Analysismentioning

confidence: 99%

Biosensitivity and Theoretical Electronic Structure Investigations on 3-(2-Hydroxyphenyl)-2-iminothiazolidin-4-one and Its Zn2+ and Cd2+ Metal Complexes

Gemechu

Susai

Taddesse

et al. 2021

Journal of Chemistry

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“…b: ], ] s , and ] as , stretching (simple, symmetric, and asymmetric); : in plane bending (simple, scissoring); : out of plane bending (twisting, overtone, wagging, deformation); : rocking. The scaling factor 0.95 is appropriated to compute vibrational frequencies at B3LYP/6−31+G level [43]. The maximum vibrational frequencies found with the scaling factor 0.95 are 3508.701, 3407.109, and 3076.319 cm −1 in gas phase and 3520.678, 3399.041, and 3088.658 cm −1 in aqueous solution, respectively.…”

Section: Vibrational Analysis Of the Studied Molecule In Gas Phasementioning

confidence: 99%

Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes

Assatse

Ejuh

Tchoffo

et al. 2019

Advances in Condensed Matter Physics

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Density functional theory (DFT) calculations were performed on a fluorouracil derivative at the B3LYP/6−31+G(d) level. Furthermore, the ONIOM method was performed to investigate the possibility of its confinement inside capped nanotubes. The results found of the structural parameters of the optimized molecule are in good agreement with experimental data. The analysis of thermodynamic properties leads us to predict that the confinement of the studied molecule inside capped nanotubes SWCNT(12,0), SWCNT(14,0), and SWCNT(16,0) is possible. The large values found suggest a good stability for the studied molecule. The predicted nonlinear optical (NLO) properties of the studied molecule are much greater than those of urea. Thereby, it is a good candidate as second-order NLO material. The calculated û values suggest that the studied molecule is more soluble than the 5-FU molecule. The results of quantum molecular descriptors show that the studied molecule is hard electrophile and strongly reactive.

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Adsorption and anticorrosion behavior of 1-((pyridin-2-ylamino)(pyridin-4-yl)methyl)pyrrolidine-2,5-dione on mild steel surface in hydrochloric acid solution

Jeeva

Boobalan²,

Prabhu

2017

Res Chem Intermed

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Vibrational spectra and electronic structure of 3-((1H-pyrrol-1-yl) methyl) naphthalen-2-ol – A computational insight on antioxidant active Mannich base

Cited by 6 publications

References 31 publications

Biosensitivity and Theoretical Electronic Structure Investigations on 3-(2-Hydroxyphenyl)-2-iminothiazolidin-4-one and Its Zn2+ and Cd2+ Metal Complexes

Biosensitivity and Theoretical Electronic Structure Investigations on 3-(2-Hydroxyphenyl)-2-iminothiazolidin-4-one and Its Zn2+ and Cd2+ Metal Complexes

Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes

Adsorption and anticorrosion behavior of 1-((pyridin-2-ylamino)(pyridin-4-yl)methyl)pyrrolidine-2,5-dione on mild steel surface in hydrochloric acid solution

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